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首页> 外文期刊>The European physical journal, D. Atomic, molecular, and optical physics >Accurate calculations of the 18 Λ-S states and 50 Ω states of PO~+ cation: potential energy curves and spectroscopic parameters including the spin-orbit coupling effect
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Accurate calculations of the 18 Λ-S states and 50 Ω states of PO~+ cation: potential energy curves and spectroscopic parameters including the spin-orbit coupling effect

机译：精确计算PO〜+阳离子的18Λ-S状态和50Ω状态：势能曲线和光谱参数，包括自旋轨道耦合效应

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摘要

The potential energy curves (PECs) of 5 Ω states generated from the 18 Λ-S states (X~1Σ~+, A~1Σ~?, 1~1Δ, 1~1Π, 2~1Σ~+, 2~1Π, a~3Σ~+, 1~3Δ, 1~3Π, 1~3Σ~?, 2~3Σ~+, 2~3Π, 1~5Σ~+, 1~5Π 2~5Π, 1~5Σ~?, 2~5Σ~+ and 1~5Δ) of PO~+ cation are studied for the first time for internuclear separations from about 0.08 to 1.0 nm. Of these Λ-S states, only the 2~5Σ~+ and 1~5Δ are the replusive ones. The a~3Σ~+, 2~3Σ~+, 1~5Σ~?, 2~3Π, 1~3Δ, 2~5Σ~+, and 1~5Δ are the inverted states with the spin-orbit coupling effect included. The 1~1Π, 1~3Π, 1~5Π and 2~3Π states possess the double well. The 1~5Σ~?, 2~1Π and 2~5Π states and the second wells of 1~1Π, 1~3Π, 2~3Π and 1~5Π states are the rather weakly bound states. The PEC calculations are performed by the CASSCF method, which is followed by the icMRCI approach with Davidson correction in combination with the aug-cc-pV6Z basis set. Core-valence correlation and scalar relativistic corrections are included at the same time. The spin-orbit coupling effect is accounted for. All the PECs are extrapolated to the complete basis set limit. The spectroscopic parameters are evaluated for all the Λ-S and Ω bound states, and compared with the measurements and other theoretical results. Fair agreement is found between the present spectroscopic parameters and the measurements. The vibrational properties are evaluated for the weakly bound states. The effect of spin-orbit coupling on the spectroscopic parameters is discussed. The results reported in this paper can be expected to be reliable predicted ones.
机译：由18种Λ-S态（X〜1Σ〜+，A〜1Σ〜?, 1〜1Δ，1〜1Π，2〜1Σ〜+，2〜1Π，5〜）产生的5Ω势能曲线（PEC） a〜3Σ〜+，1〜3Δ，1〜3Π，1〜3Σ〜？，2〜3Σ〜+，2〜3Π，1〜5Σ〜+，1〜5Π2〜5Π，1〜5Σ〜？，2首次研究了PO〜+阳离子的〜5Σ〜+和1〜5Δ），可实现约0.08至1.0 nm的核间分离。在这些Λ-S状态中，只有2〜5Σ〜+和1〜5Δ是可重复的。 a〜3Σ〜+，2〜3Σ〜+，1〜5Σ〜？，2〜3Π，1〜3Δ，2〜5Σ〜+和1〜5Δ是具有自旋轨道耦合效应的反转状态。 1〜1Π，1〜3Π，1〜5Π和2〜3Π状态具有双阱。 1〜5Σ〜？，2〜1Π和2〜5Π状态以及1〜1Π，1〜3Π，2〜3Π和1〜5Π状态的第二阱是较弱的束缚状态。 PEC计算是通过CASSCF方法执行的，随后是带有戴维森校正的icMRCI方法与aug-cc-pV6Z基集组合。同时包含核心价相关性和标量相对论校正。考虑了自旋轨道耦合效应。将所有PEC推断到完整的基准集限制。对所有Λ-S和Ω结合态的光谱参数进行评估，并将其与测量值和其他理论结果进行比较。在当前的光谱参数和测量值之间找到了合理的一致性。针对弱束缚状态评估了振动特性。讨论了自旋轨道耦合对光谱参数的影响。本文报告的结果可以预期是可靠的预测结果。

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